[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

C20H21Cl2NO5 — CID 30926851

IUPAC[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2CC2(Cl)Cl)ccc1OCc1c(C)noc1C
InChIInChI=1S/C20H21Cl2NO5/c1-12-16(13(2)28-23-12)11-26-17-6-4-14(8-18(17)25-3)5-7-19(24)27-10-15-9-20(15,21)22/h4-8,15H,9-11H2,1-3H3/b7-5+/t15-/m1/s1
InChIKeyHUBSNJKHYWSMQW-KEDPEKRHSA-N
MW426.30 g/mol
LogP4.63
Rot. Bonds8

About [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 30926851) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID30926851
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2CC2(Cl)Cl)ccc1OCc1c(C)noc1C
InChIInChI=1S/C20H21Cl2NO5/c1-12-16(13(2)28-23-12)11-26-17-6-4-14(8-18(17)25-3)5-7-19(24)27-10-15-9-20(15,21)22/h4-8,15H,9-11H2,1-3H3/b7-5+/t15-/m1/s1
InChIKeyHUBSNJKHYWSMQW-KEDPEKRHSA-N
XLogP4.63
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 76859705
benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 7752735
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30431228
2-(2-methylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30393083
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
2-(2-acetylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385516
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 41041800
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 41041802
ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 55766582
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385520
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 30926851) is [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2CC2(Cl)Cl)ccc1OCc1c(C)noc1C.
What is the InChIKey of [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is HUBSNJKHYWSMQW-KEDPEKRHSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-12-16(13(2)28-23-12)11-26-17-6-4-14(8-18(17)25-3)5-7-19(24)27-10-15-9-20(15,21)22/h4-8,15H,9-11H2,1-3H3/b7-5+/t15-/m1/s1.
What are the key properties of [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 426.30 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 30926851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).